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Título

Density matrix embedding from broken symmetry lattice mean fields

Autor Bulik, Ireneusz W.; Scuseria, Gustavo E.; Dukelsky, Jorge
Fecha de publicación 2014
EditorAmerican Institute of Physics
Citación Physical Review B - Condensed Matter and Materials Physics 89: 035140 (2014)
ResumenSeveral variants of the recently proposed density matrix embedding theory (DMET) [G. Knizia and G. K-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)PRLTAO0031-900710.1103/PhysRevLett.109.186404] are formulated and tested. We show that spin symmetry breaking of the lattice mean-field allows precise control of the lattice and fragment filling while providing very good agreement between predicted properties and exact results. We present a rigorous proof that at convergence this method is guaranteed to preserve lattice and fragment filling. Differences arising from fitting the fragment one-particle density matrix alone versus fitting fragment plus bath are scrutinized. We argue that it is important to restrict the density matrix fitting to solely the fragment. Furthermore, in the proposed broken symmetry formalism, it is possible to substantially simplify the embedding procedure without sacrificing its accuracy by resorting to density instead of density matrix fitting. This simplified density embedding theory (DET) greatly improves the convergence properties of the algorithm. © 2014 American Physical Society.
Descripción 12 pags. ; 7 figs. ; 3 tabs. ; App. ; PACS number(s): 71.10.Fd, 71.27.+a, 71.30.+h
URI http://hdl.handle.net/10261/110231
DOI10.1103/PhysRevB.89.035140
Identificadoresdoi: 10.1103/PhysRevB.89.035140
issn: 1098-0121
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